N-(1-adamantyl)-7-fluoro-4-oxo-1-pentylquinoline-3-carboxamide

C25H31FN2O2 — CID 25033664

IUPACN-(1-adamantyl)-7-fluoro-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(F)cc21
InChIInChI=1S/C25H31FN2O2/c1-2-3-4-7-28-15-21(23(29)20-6-5-19(26)11-22(20)28)24(30)27-25-12-16-8-17(13-25)10-18(9-16)14-25/h5-6,11,15-18H,2-4,7-10,12-14H2,1H3,(H,27,30)
InChIKeyMPLSJVAMFMAOKU-UHFFFAOYSA-N
MW410.53 g/mol
LogP5.03
Rot. Bonds6

About N-(1-adamantyl)-7-fluoro-4-oxo-1-pentylquinoline-3-carboxamide

N-(1-adamantyl)-7-fluoro-4-oxo-1-pentylquinoline-3-carboxamide (PubChem CID 25033664) has the molecular formula C25H31FN2O2 and a molecular weight of 410.53 g/mol. Its IUPAC name is N-(1-adamantyl)-7-fluoro-4-oxo-1-pentylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-7-fluoro-4-oxo-1-pentylquinoline-3-carboxamide
PubChem CID25033664
Molecular FormulaC25H31FN2O2
Molecular Weight410.53 g/mol
Exact Mass410.24
IUPAC NameN-(1-adamantyl)-7-fluoro-4-oxo-1-pentylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(F)cc21
InChIInChI=1S/C25H31FN2O2/c1-2-3-4-7-28-15-21(23(29)20-6-5-19(26)11-22(20)28)24(30)27-25-12-16-8-17(13-25)10-18(9-16)14-25/h5-6,11,15-18H,2-4,7-10,12-14H2,1H3,(H,27,30)
InChIKeyMPLSJVAMFMAOKU-UHFFFAOYSA-N
XLogP5.03
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.53
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-7-fluoro-4-oxo-1-pentylquinoline-3-carboxamide?
The IUPAC name of N-(1-adamantyl)-7-fluoro-4-oxo-1-pentylquinoline-3-carboxamide (CID 25033664) is N-(1-adamantyl)-7-fluoro-4-oxo-1-pentylquinoline-3-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-7-fluoro-4-oxo-1-pentylquinoline-3-carboxamide?
The canonical SMILES for N-(1-adamantyl)-7-fluoro-4-oxo-1-pentylquinoline-3-carboxamide is CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2ccc(F)cc21.
What is the InChIKey of N-(1-adamantyl)-7-fluoro-4-oxo-1-pentylquinoline-3-carboxamide?
The InChIKey is MPLSJVAMFMAOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O2/c1-2-3-4-7-28-15-21(23(29)20-6-5-19(26)11-22(20)28)24(30)27-25-12-16-8-17(13-25)10-18(9-16)14-25/h5-6,11,15-18H,2-4,7-10,12-14H2,1H3,(H,27,30).
What are the key properties of N-(1-adamantyl)-7-fluoro-4-oxo-1-pentylquinoline-3-carboxamide?
N-(1-adamantyl)-7-fluoro-4-oxo-1-pentylquinoline-3-carboxamide has a molecular weight of 410.53 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-7-fluoro-4-oxo-1-pentylquinoline-3-carboxamide is sourced from PubChem (CID 25033664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).